BioLiP

PDB

BioLiP

PDB CCD ID:

KCB

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N4 O3

InChI:

InChI=1S/C20H21ClN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m0/s1

InChIKey:

XHWFJRJOAPEGCX-JKSUJKDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc([C@H]2C[C@H](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1OC)OC)C2CC(Nc3n2ncn3)c4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1OC)OC)[C@H]2C[C@H](Nc3n2ncn3)c4ccc(cc4)Cl
CACTVS 3.385	COc1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC

Name:

(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

ZINC:

ZINC000002914155

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).